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{
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{
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{
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"created_at": "2022-09-04T14:42:28.302887Z",
"structure_string": "Ba4 Co8 Si8 O28\n1.0\n6.460293 3.676545 0.000000\n-6.460293 3.676545 0.000000\n0.000000 0.028924 13.925891\nBa Co Si O\n4 8 8 28\ndirect\n0.220253 0.181714 0.876817 Ba\n0.818286 0.779747 0.623183 Ba\n0.779747 0.818286 0.123183 Ba\n0.181714 0.220253 0.376817 Ba\n0.262106 0.800842 0.489965 Co\n0.199158 0.737894 0.010035 Co\n0.228017 0.771983 0.250000 Co\n0.800842 0.262106 0.989965 Co\n0.232524 0.767476 0.750000 Co\n0.767476 0.232524 0.250000 Co\n0.771983 0.228017 0.750000 Co\n0.737894 0.199158 0.510035 Co\n0.426048 0.211759 0.618584 Si\n0.788241 0.573952 0.881416 Si\n0.573952 0.788241 0.381416 Si\n0.211759 0.426048 0.118584 Si\n0.166255 0.411632 0.632575 Si\n0.588368 0.833746 0.867425 Si\n0.833745 0.588368 0.367425 Si\n0.411632 0.166254 0.132575 Si\n0.013010 0.238293 0.553712 O\n0.761707 0.986990 0.946288 O\n0.986990 0.761707 0.446288 O\n0.238293 0.013010 0.053712 O\n0.080747 0.352109 0.743606 O\n0.647891 0.919253 0.756394 O\n0.919253 0.647891 0.256394 O\n0.352109 0.080747 0.243606 O\n0.396435 0.421413 0.621887 O\n0.578587 0.603565 0.878113 O\n0.603565 0.578587 0.378113 O\n0.421413 0.396435 0.121887 O\n0.682073 0.317442 0.633577 O\n0.682558 0.317927 0.866423 O\n0.317927 0.682558 0.366423 O\n0.317442 0.682073 0.133577 O\n0.383836 0.110550 0.510726 O\n0.889450 0.616164 0.989274 O\n0.616164 0.889450 0.489274 O\n0.110550 0.383836 0.010726 O\n0.650192 0.207937 0.115177 O\n0.792063 0.349808 0.384823 O\n0.349808 0.792063 0.884823 O\n0.207937 0.650192 0.615177 O\n0.280953 0.050210 0.702067 O\n0.719047 0.949790 0.297933 O\n0.949790 0.719047 0.797933 O\n0.050210 0.280953 0.202067 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ba",
"Co",
"Si",
"O"
],
"chemical_system": "Ba-Co-O-Si",
"density": 4.250832746760687,
"density_atomic": 0.07255981198531718,
"volume": 661.5232135622543,
"volume_molar": 8.299553975165493,
"formula_full": "Ba4 Co8 Si8 O28",
"formula_reduced": "BaCo2Si2O7",
"formula_anonymous": "AB2C2D7",
"energy": -375.27233266,
"energy_per_atom": -7.818173597083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.93233266,
"band_gap": 0.0447999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.842000Z",
"spacegroup": 15
},
{
"id": "mp-1198766",
"created_at": "2022-09-04T14:42:43.060523Z",
"structure_string": "Mn4 Se8 O36\n1.0\n0.000000 -4.996125 0.000000\n-8.449597 0.000000 1.627054\n-0.139692 0.000000 -15.916850\nMn Se O\n4 8 36\ndirect\n0.254741 0.747497 0.989266 Mn\n0.245259 0.247497 0.489266 Mn\n0.745259 0.252503 0.010734 Mn\n0.754741 0.752503 0.510734 Mn\n0.760535 0.635956 0.106913 Se\n0.739465 0.135956 0.606913 Se\n0.239465 0.364044 0.893087 Se\n0.260535 0.864044 0.393087 Se\n0.241903 0.111732 0.117627 Se\n0.258097 0.611732 0.617627 Se\n0.758097 0.888268 0.882373 Se\n0.741903 0.388268 0.382373 Se\n0.581350 0.761235 0.056681 O\n0.918650 0.261235 0.556681 O\n0.418650 0.238765 0.943319 O\n0.081350 0.738765 0.443319 O\n0.078398 0.626828 0.065631 O\n0.421602 0.126828 0.565631 O\n0.921602 0.373172 0.934369 O\n0.578398 0.873172 0.434369 O\n0.626701 0.451269 0.083150 O\n0.873299 0.951269 0.583150 O\n0.373299 0.548731 0.916850 O\n0.126701 0.048731 0.416850 O\n0.762241 0.698291 0.209399 O\n0.737759 0.198291 0.709399 O\n0.237759 0.301709 0.790601 O\n0.262241 0.801709 0.290601 O\n0.567318 0.133704 0.088426 O\n0.932682 0.633704 0.588426 O\n0.432682 0.866296 0.911574 O\n0.067318 0.366296 0.411574 O\n0.056913 0.258533 0.086483 O\n0.443087 0.758533 0.586483 O\n0.943087 0.741467 0.913517 O\n0.556913 0.241467 0.413517 O\n0.118969 0.936617 0.065243 O\n0.381031 0.436617 0.565243 O\n0.881031 0.063383 0.934757 O\n0.618969 0.563383 0.434757 O\n0.229336 0.121278 0.220559 O\n0.270664 0.621278 0.720559 O\n0.770664 0.878722 0.779441 O\n0.729336 0.378722 0.279441 O\n0.791124 0.995307 0.250682 O\n0.708876 0.495307 0.750682 O\n0.208876 0.004693 0.749318 O\n0.291124 0.504693 0.249318 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Mn",
"Se",
"O"
],
"chemical_system": "Mn-O-Se",
"density": 3.5215857374084627,
"density_atomic": 0.07131509987741078,
"volume": 673.0692389481475,
"volume_molar": 8.444411871191289,
"formula_full": "Mn4 Se8 O36",
"formula_reduced": "MnSe2O9",
"formula_anonymous": "AB2C9",
"energy": -284.12617974,
"energy_per_atom": -5.91929541125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.72217974,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.1441255,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.707000Z",
"spacegroup": 14
}
]
}